benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol

C32H52S2 — CID 160733598

IUPACbenzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
SMILESCC(C)(C)c1c(S)c(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C.Sc1ccccc1
InChIInChI=1S/C26H46S.C6H6S/c1-22(2,3)16-17(23(4,5)6)19(25(10,11)12)21(27)20(26(13,14)15)18(16)24(7,8)9;7-6-4-2-1-3-5-6/h27H,1-15H3;1-5,7H
InChIKeyRUQVVWKTNQTEDQ-UHFFFAOYSA-N
MW500.90 g/mol
LogP10.44
Rot. Bonds

About benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol

benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol (PubChem CID 160733598) has the molecular formula C32H52S2 and a molecular weight of 500.90 g/mol. Its IUPAC name is benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol.

Molecular Properties

Compound Namebenzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
PubChem CID160733598
Molecular FormulaC32H52S2
Molecular Weight500.90 g/mol
Exact Mass500.35
IUPAC Namebenzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
SMILESCC(C)(C)c1c(S)c(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C.Sc1ccccc1
InChIInChI=1S/C26H46S.C6H6S/c1-22(2,3)16-17(23(4,5)6)19(25(10,11)12)21(27)20(26(13,14)15)18(16)24(7,8)9;7-6-4-2-1-3-5-6/h27H,1-15H3;1-5,7H
InChIKeyRUQVVWKTNQTEDQ-UHFFFAOYSA-N
XLogP10.44
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol?
The IUPAC name of benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol (CID 160733598) is benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol.
What is the SMILES notation for benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol?
The canonical SMILES for benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol is CC(C)(C)c1c(S)c(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C.Sc1ccccc1.
What is the InChIKey of benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol?
The InChIKey is RUQVVWKTNQTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46S.C6H6S/c1-22(2,3)16-17(23(4,5)6)19(25(10,11)12)21(27)20(26(13,14)15)18(16)24(7,8)9;7-6-4-2-1-3-5-6/h27H,1-15H3;1-5,7H.
What are the key properties of benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol?
benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol has a molecular weight of 500.90 g/mol, XLogP of 10.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol is sourced from PubChem (CID 160733598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).